3-(2-chlorophenyl)-6-(pent-4-enoyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 319340
• Molecular Formular: C25H24ClN3O2
• Molecular Mass: 433.92996
• Monoisotopic Mass: 433.1557047
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCC=C)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O2/c1-2-3-8-24(30)28-14-11-23-19(17-28)15-21(20-6-4-5-7-22(20)26)25(31)29(23)16-18-9-12-27-13-10-18/h2,4-7,9-10,12-13,15H,1,3,8,11,14,16-17H2
• InChIKey: UMLYCYCLKKRKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-6-(pent-4-enoyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-6-(pent-4-enoyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chlorophenyl)-6-(4-pentenoyl)-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8276103
• LogD (pH = 7.4): 2.9354694
• Log P: 2.9370868
• Molar Refractivity: 124.5492 cm^3
• Polarizability: 46.974255 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -4.61
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6